Electric field enhanced adsorption and diffusion of adatoms in MoS2 monolayer

Shi, Wenwu, Wang, Zhiguo, Li, Zhijie and Fu, Yong Qing (2016) Electric field enhanced adsorption and diffusion of adatoms in MoS2 monolayer. Materials Chemistry and Physics, 183. pp. 392-397. ISSN 0254-0584

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Official URL: http://dx.doi.org/10.1016/j.matchemphys.2016.08.04...

Abstract

A new phenomenon, electric field enhanced adsorption and diffusion of lithium, magnesium and aluminum ions in a MoS2 monolayer, was investigated using density functional theory in this study. With the electric field increased from 0 to 0.8 V/Å, the adsorption energies of the Li, Mg and Al atoms in the MoS2 monolayer were decreased from −2.01 to −2.49 eV, from −0.80 to −1.28 eV, and −2.71 to −3.01 eV, respectively. The corresponding diffusion barriers were simultaneously decreased from 0.23 to 0.08 eV, from 0.15 to 0.10 eV, and 0.24 to 0.21 eV for the Li, Mg and Al ions, respectively. We concluded that the external electric field can increase the charging speed of rechargeable ion batteries based on the MoS2 anode materials.

Item Type: Article
Uncontrolled Keywords: Monolayers; ab initio calculations; Diffusion; Adsorption
Subjects: H600 Electronic and Electrical Engineering
Department: Faculties > Engineering and Environment > Mathematics, Physics and Electrical Engineering
Depositing User: Becky Skoyles
Date Deposited: 17 Nov 2016 10:24
Last Modified: 01 Nov 2017 19:55
URI: http://nrl.northumbria.ac.uk/id/eprint/28564

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